GENERAL INFO

Title: 000044317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.825816155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1845 -0.0830 -1.6490 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4466 -105.6834 -128.4433 -0.3761 6.7668 1.8818

JOB |

Energies

Energy Value Units
SCF Done: -845.825776272 Eh
Zero-point correction 0.295790 Eh
Thermal correction to Energy 0.312599 Eh
Thermal correction to Enthalpy 0.313544 Eh
Thermal correction to Gibbs Free Energy 0.251582 Eh
Sum of electronic and zero-point Energies -845.529986 Eh
Sum of electronic and thermal Energies -845.513177 Eh
Sum of electronic and thermal Enthalpies -845.512233 Eh
Sum of electronic and thermal Free Energies -845.574194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1818 -0.0996 1.6484 1.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4224 -105.6563 -128.5305 0.2460 6.6289 -1.4070

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